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Items: 6

1.

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.

Mysinger MM, Carchia M, Irwin JJ, Shoichet BK.

J Med Chem. 2012 Jul 26;55(14):6582-94. doi: 10.1021/jm300687e.

2.

ZINC: a free tool to discover chemistry for biology.

Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG.

J Chem Inf Model. 2012 Jul 23;52(7):1757-68. doi: 10.1021/ci3001277.

3.

Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4.

Mysinger MM, Weiss DR, Ziarek JJ, Gravel S, Doak AK, Karpiak J, Heveker N, Shoichet BK, Volkman BF.

Proc Natl Acad Sci U S A. 2012 Apr 3;109(14):5517-22. doi: 10.1073/pnas.1120431109.

4.

Rapid context-dependent ligand desolvation in molecular docking.

Mysinger MM, Shoichet BK.

J Chem Inf Model. 2010 Sep 27;50(9):1561-73. doi: 10.1021/ci100214a.

PMID:
20735049
5.

Automated docking screens: a feasibility study.

Irwin JJ, Shoichet BK, Mysinger MM, Huang N, Colizzi F, Wassam P, Cao Y.

J Med Chem. 2009 Sep 24;52(18):5712-20. doi: 10.1021/jm9006966.

6.
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